2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide

C24H29ClN2O6 — CID 10073725

IUPAC2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H29ClN2O6/c25-17-1-4-21-16(11-17)13-24(33-21)5-8-27(9-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)26-7-10-28/h1-4,11-12,19,28-30H,5-10,13-15H2,(H,26,31)/t19-/m0/s1
InChIKeyKRROSCMACHJVKY-IBGZPJMESA-N
MW476.96 g/mol
LogP1.98
Rot. Bonds8

About 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide

2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide (PubChem CID 10073725) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide
PubChem CID10073725
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C24H29ClN2O6/c25-17-1-4-21-16(11-17)13-24(33-21)5-8-27(9-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)26-7-10-28/h1-4,11-12,19,28-30H,5-10,13-15H2,(H,26,31)/t19-/m0/s1
InChIKeyKRROSCMACHJVKY-IBGZPJMESA-N
XLogP1.98
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide (CID 10073725) is 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide?
The InChIKey is KRROSCMACHJVKY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29ClN2O6/c25-17-1-4-21-16(11-17)13-24(33-21)5-8-27(9-6-24)14-19(30)15-32-22-12-18(29)2-3-20(22)23(31)26-7-10-28/h1-4,11-12,19,28-30H,5-10,13-15H2,(H,26,31)/t19-/m0/s1.
What are the key properties of 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide?
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide has a molecular weight of 476.96 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 10073725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).